cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C30H31N3O2 — CID 66579696

IUPACcyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3nc4cccc(C)c4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C30H31N3O2/c1-20-4-3-5-27-28(20)33(19-21-16-17-32(18-21)30(34)25-10-11-25)29(31-27)24-8-6-22(7-9-24)23-12-14-26(35-2)15-13-23/h3-9,12-15,21,25H,10-11,16-19H2,1-2H3/t21-/m1/s1
InChIKeyZJJQOVRRCXSYEW-OAQYLSRUSA-N
MW465.60 g/mol
LogP5.95
Rot. Bonds6

About cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66579696) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID66579696
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2ccc(-c3nc4cccc(C)c4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C30H31N3O2/c1-20-4-3-5-27-28(20)33(19-21-16-17-32(18-21)30(34)25-10-11-25)29(31-27)24-8-6-22(7-9-24)23-12-14-26(35-2)15-13-23/h3-9,12-15,21,25H,10-11,16-19H2,1-2H3/t21-/m1/s1
InChIKeyZJJQOVRRCXSYEW-OAQYLSRUSA-N
XLogP5.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579362
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
CID 77148295
cyclopropyl-[3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 77147528
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
cyclopropyl-[(3S)-3-[[4-methyl-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66580226
2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
CID 57415407
cyclopropyl-[(3R)-3-[[4-methoxy-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579942
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 66579696) is cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is COc1ccc(-c2ccc(-c3nc4cccc(C)c4n3C[C@@H]3CCN(C(=O)C4CC4)C3)cc2)cc1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZJJQOVRRCXSYEW-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-20-4-3-5-27-28(20)33(19-21-16-17-32(18-21)30(34)25-10-11-25)29(31-27)24-8-6-22(7-9-24)23-12-14-26(35-2)15-13-23/h3-9,12-15,21,25H,10-11,16-19H2,1-2H3/t21-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 465.60 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66579696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).